REMARK Name = BDB053950 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.440 -0.194 -0.745 0.00 0.00 +0.019 A ATOM 2 C LIG 1 1.614 0.325 -0.171 0.00 0.00 +0.022 A ATOM 3 C LIG 1 2.877 -0.074 -0.662 0.00 0.00 +0.009 A ATOM 4 C LIG 1 2.906 -0.968 -1.736 0.00 0.00 +0.048 A ATOM 5 N LIG 1 4.225 -1.185 -2.054 0.00 0.00 -0.354 N ATOM 6 H LIG 1 4.541 -1.786 -2.802 0.00 0.00 +0.166 HD ATOM 7 C LIG 1 5.054 -0.482 -1.219 0.00 0.00 +0.052 A ATOM 8 C LIG 1 6.455 -0.408 -1.178 0.00 0.00 -0.020 A ATOM 9 C LIG 1 7.490 -1.050 -2.063 0.00 0.00 +0.038 C ATOM 10 C LIG 1 8.753 -0.898 -1.204 0.00 0.00 +0.009 C ATOM 11 C LIG 1 8.562 0.370 -0.356 0.00 0.00 +0.036 C ATOM 12 C LIG 1 7.076 0.399 -0.213 0.00 0.00 -0.029 A ATOM 13 C LIG 1 6.298 1.103 0.667 0.00 0.00 +0.056 A ATOM 14 C LIG 1 6.659 2.012 1.752 0.00 0.00 +0.260 A ATOM 15 O LIG 1 7.787 2.319 2.080 0.00 0.00 -0.267 OA ATOM 16 N LIG 1 5.488 2.424 2.305 0.00 0.00 -0.289 N ATOM 17 H LIG 1 5.427 3.045 3.095 0.00 0.00 +0.172 HD ATOM 18 C LIG 1 4.401 1.861 1.707 0.00 0.00 +0.260 A ATOM 19 O LIG 1 3.242 2.017 2.029 0.00 0.00 -0.267 OA ATOM 20 C LIG 1 4.909 1.018 0.627 0.00 0.00 +0.062 A ATOM 21 C LIG 1 1.750 -1.491 -2.328 0.00 0.00 +0.027 A ATOM 22 C LIG 1 4.237 0.229 -0.321 0.00 0.00 +0.021 A ATOM 23 C LIG 1 0.514 -1.092 -1.813 0.00 0.00 +0.013 A ENDROOT BRANCH 1 24 ATOM 24 C LIG 1 -0.873 0.247 -0.191 0.00 0.00 +0.177 C ATOM 25 O LIG 1 -0.955 1.373 0.295 0.00 0.00 -0.291 OA BRANCH 24 26 ATOM 26 C LIG 1 -2.036 -0.752 -0.265 0.00 0.00 +0.164 C BRANCH 26 28 ATOM 27 C LIG 1 -4.319 -1.282 0.434 0.00 0.00 +0.167 C ATOM 28 N LIG 1 -3.162 -0.371 0.613 0.00 0.00 -0.283 NA ATOM 29 C LIG 1 -2.827 -0.474 2.042 0.00 0.00 +0.086 C ATOM 30 C LIG 1 -3.125 -1.910 2.449 0.00 0.00 +0.017 C ATOM 31 C LIG 1 -4.053 -2.457 1.372 0.00 0.00 +0.031 C BRANCH 27 32 ATOM 32 C LIG 1 -5.622 -0.542 0.789 0.00 0.00 +0.325 C ATOM 33 O LIG 1 -6.261 -0.705 1.821 0.00 0.00 -0.249 OA BRANCH 32 34 ATOM 34 O LIG 1 -5.951 0.312 -0.222 0.00 0.00 -0.458 OA BRANCH 34 36 ATOM 35 C LIG 1 -6.953 2.151 1.076 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -7.099 1.190 -0.110 0.00 0.00 +0.105 C ATOM 37 C LIG 1 -7.093 2.008 -1.409 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -8.404 0.388 -0.041 0.00 0.00 +0.055 C ENDBRANCH 34 36 ENDBRANCH 32 34 ENDBRANCH 27 32 ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 6